MD: step6.in &cntrl imin = 0, nstlim = 5000, dt = 0.001, ntx = 1, irest = 0, ig = -1, ntwx = 500, ntwv = -1, ioutfm = 1, ntxo = 2, ntpr = 50, ntwr = 500, iwrap = 0, nscm = 0, ntc = 2, ntf = 2, ntb = 2, cut = 8.0, ntt = 3, gamma_ln = 5, temp0 = 310, tempi = 310, ntp = 1, barostat = 2, pres0 = 1.0, ntr = 1, restraintmask = ":1-40&!@H=", restraint_wt = 1.0, &end